Entering Gaussian System, Link 0=g09 Input=/Users/rf614/Work/Jobs/Testing/Cl_alone_energy_2.com Output=/Users/rf614/Work/Jobs/Testing/Cl_alone_energy_2.log Initial command: /Applications/g09/l1.exe "/Users/rf614/Work/Jobs/tmp/Gau-5138.inp" -scrdir="/Users/rf614/Work/Jobs/tmp/" Entering Link 1 = /Applications/g09/l1.exe PID= 5139. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 28-Apr-2015 ****************************************** %chk=Cl_alone_energy_2.chk ---------------------------------------------------------------------- # B3LYP/6-311+g geom=connectivity empiricaldispersion=gd3 int=ultrafin e scf=conver=9 Pop=full ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=10,11=2,16=1,25=1,30=1,74=-5,75=-5,124=31/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1/1; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 Cl -0.79133 1.26008 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.791331 1.260081 0.000000 --------------------------------------------------------------------- Stoichiometry Cl(1-) Framework group OH[O(Cl)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Standard basis: 6-311+G (5D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 0 symmetry adapted cartesian basis functions of B2G symmetry. There are 0 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 0 symmetry adapted basis functions of B2G symmetry. There are 0 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 25 basis functions, 47 primitive gaussians, 25 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 0.0000000000 Hartrees. One-electron integrals computed using PRISM. NBasis= 25 RedAO= T EigKep= 9.61D-02 NBF= 7 0 0 0 0 6 6 6 NBsUse= 25 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 0 0 0 6 6 6 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=939618. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -460.303727292 A.U. after 9 cycles NFock= 9 Conv=0.52D-10 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.22805 -9.14050 -6.89886 -6.89886 -6.89886 Alpha occ. eigenvalues -- -0.48006 -0.02736 -0.02736 -0.02736 Alpha virt. eigenvalues -- 0.22796 0.23735 0.23735 0.23735 0.69150 Alpha virt. eigenvalues -- 0.69150 0.69150 1.08334 2.53357 2.53357 Alpha virt. eigenvalues -- 2.53357 9.79022 26.06369 26.06369 26.06369 Alpha virt. eigenvalues -- 215.73779 Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -101.22805 -9.14050 -6.89886 -6.89886 -6.89886 1 1 Cl 1S 0.41161 -0.12181 0.00000 0.00000 0.00000 2 2S 0.65408 -0.32693 0.00000 0.00000 0.00000 3 3S 0.01495 0.49712 0.00000 0.00000 0.00000 4 4S -0.00387 0.61195 0.00000 0.00000 0.00000 5 5S 0.00128 0.05491 0.00000 0.00000 0.00000 6 6S -0.00067 -0.01656 0.00000 0.00000 0.00000 7 7S 0.00018 0.00419 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00007 9 7PY 0.00000 0.00000 0.00000 0.00007 0.00000 10 7PZ 0.00000 0.00000 0.00007 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.80482 12 8PY 0.00000 0.00000 0.00000 0.80482 0.00000 13 8PZ 0.00000 0.00000 0.80482 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 -0.27272 15 9PY 0.00000 0.00000 0.00000 -0.27272 0.00000 16 9PZ 0.00000 0.00000 -0.27272 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.05241 18 10PY 0.00000 0.00000 0.00000 0.05241 0.00000 19 10PZ 0.00000 0.00000 0.05241 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 -0.00080 21 11PY 0.00000 0.00000 0.00000 -0.00080 0.00000 22 11PZ 0.00000 0.00000 -0.00080 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 -0.00004 24 12PY 0.00000 0.00000 0.00000 -0.00004 0.00000 25 12PZ 0.00000 0.00000 -0.00004 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (A1G)--V Eigenvalues -- -0.48006 -0.02736 -0.02736 -0.02736 0.22796 1 1 Cl 1S 0.03829 0.00000 0.00000 0.00000 -0.01098 2 2S 0.10967 0.00000 0.00000 0.00000 -0.03256 3 3S -0.22300 0.00000 0.00000 0.00000 0.07572 4 4S -0.41120 0.00000 0.00000 0.00000 0.09493 5 5S 0.62790 0.00000 0.00000 0.00000 -0.06047 6 6S 0.56874 0.00000 0.00000 0.00000 -0.93511 7 7S 0.02208 0.00000 0.00000 0.00000 1.45403 8 7PX 0.00000 0.07064 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.07064 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.07064 0.00000 11 8PX 0.00000 -0.21602 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 -0.21602 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 -0.21602 0.00000 14 9PX 0.00000 0.08140 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.08140 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.08140 0.00000 17 10PX 0.00000 0.24738 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.24738 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.24738 0.00000 20 11PX 0.00000 0.52494 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.52494 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.52494 0.00000 23 12PX 0.00000 0.37725 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.37725 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.37725 0.00000 11 12 13 14 15 (T1U)--V (T1U)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.23735 0.23735 0.23735 0.69150 0.69150 1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 7PX 1.55814 0.00000 0.00000 -1.15628 0.00000 9 7PY 0.00000 1.55814 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 1.55814 0.00000 -1.15628 11 8PX 0.08222 0.00000 0.00000 0.15107 0.00000 12 8PY 0.00000 0.08222 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.08222 0.00000 0.15107 14 9PX -0.02703 0.00000 0.00000 -0.07178 0.00000 15 9PY 0.00000 -0.02703 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 -0.02703 0.00000 -0.07178 17 10PX -0.13230 0.00000 0.00000 -0.08954 0.00000 18 10PY 0.00000 -0.13230 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 -0.13230 0.00000 -0.08954 20 11PX -0.06129 0.00000 0.00000 -1.13350 0.00000 21 11PY 0.00000 -0.06129 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 -0.06129 0.00000 -1.13350 23 12PX -0.90401 0.00000 0.00000 2.15550 0.00000 24 12PY 0.00000 -0.90401 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 -0.90401 0.00000 2.15550 16 17 18 19 20 (T1U)--V (A1G)--V (T1U)--V (T1U)--V (T1U)--V Eigenvalues -- 0.69150 1.08334 2.53357 2.53357 2.53357 1 1 Cl 1S 0.00000 -0.03717 0.00000 0.00000 0.00000 2 2S 0.00000 -0.10150 0.00000 0.00000 0.00000 3 3S 0.00000 0.16300 0.00000 0.00000 0.00000 4 4S 0.00000 0.68300 0.00000 0.00000 0.00000 5 5S 0.00000 -2.43648 0.00000 0.00000 0.00000 6 6S 0.00000 2.55856 0.00000 0.00000 0.00000 7 7S 0.00000 -0.86819 0.00000 0.00000 0.00000 8 7PX 0.00000 0.00000 0.00000 0.00000 0.51113 9 7PY -1.15628 0.00000 0.51113 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.51113 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.51086 12 8PY 0.15107 0.00000 0.51086 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.51086 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 -0.12639 15 9PY -0.07178 0.00000 -0.12639 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 -0.12639 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 -1.97140 18 10PY -0.08954 0.00000 -1.97140 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 -1.97140 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 2.07671 21 11PY -1.13350 0.00000 2.07671 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 2.07671 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 -1.16996 24 12PY 2.15550 0.00000 -1.16996 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 -1.16996 0.00000 21 22 23 24 25 (A1G)--V (T1U)--V (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 9.79022 26.06369 26.06369 26.06369 215.73779 1 1 Cl 1S 0.11860 0.00000 0.00000 0.00000 -1.54161 2 2S 0.48062 0.00000 0.00000 0.00000 1.91467 3 3S -2.64086 0.00000 0.00000 0.00000 -1.43643 4 4S 3.07408 0.00000 0.00000 0.00000 0.95771 5 5S -1.68127 0.00000 0.00000 0.00000 -0.37913 6 6S 0.90517 0.00000 0.00000 0.00000 0.19936 7 7S -0.24701 0.00000 0.00000 0.00000 -0.05542 8 7PX 0.00000 0.00000 0.00000 -0.25222 0.00000 9 7PY 0.00000 0.00000 -0.25222 0.00000 0.00000 10 7PZ 0.00000 -0.25222 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 -2.21738 0.00000 12 8PY 0.00000 0.00000 -2.21738 0.00000 0.00000 13 8PZ 0.00000 -2.21738 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 -1.76471 0.00000 15 9PY 0.00000 0.00000 -1.76471 0.00000 0.00000 16 9PZ 0.00000 -1.76471 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 2.40309 0.00000 18 10PY 0.00000 0.00000 2.40309 0.00000 0.00000 19 10PZ 0.00000 2.40309 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 -1.23298 0.00000 21 11PY 0.00000 0.00000 -1.23298 0.00000 0.00000 22 11PZ 0.00000 -1.23298 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.57027 0.00000 24 12PY 0.00000 0.00000 0.57027 0.00000 0.00000 25 12PZ 0.00000 0.57027 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 0.37145 2 2S 0.62650 1.09347 3 3S -0.12588 -0.35440 0.59417 4 4S -0.18376 -0.49538 0.79171 1.08717 5 5S 0.03576 0.10350 -0.22542 -0.44919 0.79455 6 6S 0.04703 0.13470 -0.27014 -0.48799 0.71241 7 7S 0.00082 0.00235 -0.00568 -0.01303 0.02818 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.64749 7 7S 0.02497 0.00101 8 7PX 0.00000 0.00000 0.00998 9 7PY 0.00000 0.00000 0.00000 0.00998 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00998 11 8PX 0.00000 0.00000 -0.03040 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 -0.03040 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 -0.03040 14 9PX 0.00000 0.00000 0.01146 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.01146 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.01146 17 10PX 0.00000 0.00000 0.03495 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.03495 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.03495 20 11PX 0.00000 0.00000 0.07416 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.07416 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.07416 23 12PX 0.00000 0.00000 0.05329 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.05329 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.05329 11 12 13 14 15 11 8PX 1.38878 12 8PY 0.00000 1.38878 13 8PZ 0.00000 0.00000 1.38878 14 9PX -0.47415 0.00000 0.00000 0.16201 15 9PY 0.00000 -0.47415 0.00000 0.00000 0.16201 16 9PZ 0.00000 0.00000 -0.47415 0.00000 0.00000 17 10PX -0.02252 0.00000 0.00000 0.01169 0.00000 18 10PY 0.00000 -0.02252 0.00000 0.00000 0.01169 19 10PZ 0.00000 0.00000 -0.02252 0.00000 0.00000 20 11PX -0.22808 0.00000 0.00000 0.08590 0.00000 21 11PY 0.00000 -0.22808 0.00000 0.00000 0.08590 22 11PZ 0.00000 0.00000 -0.22808 0.00000 0.00000 23 12PX -0.16305 0.00000 0.00000 0.06144 0.00000 24 12PY 0.00000 -0.16305 0.00000 0.00000 0.06144 25 12PZ 0.00000 0.00000 -0.16305 0.00000 0.00000 16 17 18 19 20 16 9PZ 0.16201 17 10PX 0.00000 0.12788 18 10PY 0.00000 0.00000 0.12788 19 10PZ 0.01169 0.00000 0.00000 0.12788 20 11PX 0.00000 0.25963 0.00000 0.00000 0.55112 21 11PY 0.00000 0.00000 0.25963 0.00000 0.00000 22 11PZ 0.08590 0.00000 0.00000 0.25963 0.00000 23 12PX 0.00000 0.18664 0.00000 0.00000 0.39607 24 12PY 0.00000 0.00000 0.18664 0.00000 0.00000 25 12PZ 0.06144 0.00000 0.00000 0.18664 0.00000 21 22 23 24 25 21 11PY 0.55112 22 11PZ 0.00000 0.55112 23 12PX 0.00000 0.00000 0.28464 24 12PY 0.39607 0.00000 0.00000 0.28464 25 12PZ 0.00000 0.39607 0.00000 0.00000 0.28464 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 0.37145 2 2S 0.45392 1.09347 3 3S -0.02878 -0.20967 0.59417 4 4S -0.02153 -0.16939 0.67411 1.08717 5 5S 0.00136 0.01236 -0.08882 -0.30171 0.79455 6 6S 0.00078 0.00709 -0.04997 -0.17201 0.57028 7 7S 0.00001 0.00005 -0.00040 -0.00182 0.01121 8 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 6S 0.64749 7 7S 0.01829 0.00101 8 7PX 0.00000 0.00000 0.00998 9 7PY 0.00000 0.00000 0.00000 0.00998 10 7PZ 0.00000 0.00000 0.00000 0.00000 0.00998 11 8PX 0.00000 0.00000 -0.00082 0.00000 0.00000 12 8PY 0.00000 0.00000 0.00000 -0.00082 0.00000 13 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00082 14 9PX 0.00000 0.00000 0.00018 0.00000 0.00000 15 9PY 0.00000 0.00000 0.00000 0.00018 0.00000 16 9PZ 0.00000 0.00000 0.00000 0.00000 0.00018 17 10PX 0.00000 0.00000 0.00387 0.00000 0.00000 18 10PY 0.00000 0.00000 0.00000 0.00387 0.00000 19 10PZ 0.00000 0.00000 0.00000 0.00000 0.00387 20 11PX 0.00000 0.00000 0.02352 0.00000 0.00000 21 11PY 0.00000 0.00000 0.00000 0.02352 0.00000 22 11PZ 0.00000 0.00000 0.00000 0.00000 0.02352 23 12PX 0.00000 0.00000 0.04348 0.00000 0.00000 24 12PY 0.00000 0.00000 0.00000 0.04348 0.00000 25 12PZ 0.00000 0.00000 0.00000 0.00000 0.04348 11 12 13 14 15 11 8PX 1.38878 12 8PY 0.00000 1.38878 13 8PZ 0.00000 0.00000 1.38878 14 9PX 0.24636 0.00000 0.00000 0.16201 15 9PY 0.00000 0.24636 0.00000 0.00000 0.16201 16 9PZ 0.00000 0.00000 0.24636 0.00000 0.00000 17 10PX -0.01376 0.00000 0.00000 0.00169 0.00000 18 10PY 0.00000 -0.01376 0.00000 0.00000 0.00169 19 10PZ 0.00000 0.00000 -0.01376 0.00000 0.00000 20 11PX -0.06262 0.00000 0.00000 0.01091 0.00000 21 11PY 0.00000 -0.06262 0.00000 0.00000 0.01091 22 11PZ 0.00000 0.00000 -0.06262 0.00000 0.00000 23 12PX -0.01165 0.00000 0.00000 0.00247 0.00000 24 12PY 0.00000 -0.01165 0.00000 0.00000 0.00247 25 12PZ 0.00000 0.00000 -0.01165 0.00000 0.00000 16 17 18 19 20 16 9PZ 0.16201 17 10PX 0.00000 0.12788 18 10PY 0.00000 0.00000 0.12788 19 10PZ 0.00169 0.00000 0.00000 0.12788 20 11PX 0.00000 0.19366 0.00000 0.00000 0.55112 21 11PY 0.00000 0.00000 0.19366 0.00000 0.00000 22 11PZ 0.01091 0.00000 0.00000 0.19366 0.00000 23 12PX 0.00000 0.05006 0.00000 0.00000 0.25044 24 12PY 0.00000 0.00000 0.05006 0.00000 0.00000 25 12PZ 0.00247 0.00000 0.00000 0.05006 0.00000 21 22 23 24 25 21 11PY 0.55112 22 11PZ 0.00000 0.55112 23 12PX 0.00000 0.00000 0.28464 24 12PY 0.25044 0.00000 0.00000 0.28464 25 12PZ 0.00000 0.25044 0.00000 0.00000 0.28464 Gross orbital populations: 1 1 1 Cl 1S 0.77722 2 2S 1.18783 3 3S 0.89063 4 4S 1.09482 5 5S 0.99922 6 6S 1.02195 7 7S 0.02834 8 7PX 0.08022 9 7PY 0.08022 10 7PZ 0.08022 11 8PX 1.54629 12 8PY 1.54629 13 8PZ 1.54629 14 9PX 0.42361 15 9PY 0.42361 16 9PZ 0.42361 17 10PX 0.36340 18 10PY 0.36340 19 10PZ 0.36340 20 11PX 0.96704 21 11PY 0.96704 22 11PZ 0.96704 23 12PX 0.61944 24 12PY 0.61944 25 12PZ 0.61944 Condensed to atoms (all electrons): 1 1 Cl 18.000000 Mulliken charges: 1 1 Cl -1.000000 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -1.000000 Electronic spatial extent (au): = 39.1122 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.5358 YY= -17.5358 ZZ= -17.5358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.2435 YYYY= -30.2435 ZZZZ= -30.2435 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.0812 XXZZ= -10.0812 YYZZ= -10.0812 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 0.000000000000D+00 E-N=-1.100267306562D+03 KE= 4.591936798324D+02 Symmetry AG KE= 3.234311246604D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE= 0.000000000000D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.525418505733D+01 Symmetry B2U KE= 4.525418505733D+01 Symmetry B3U KE= 4.525418505733D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -101.228052 137.006319 2 (A1G)--O -9.140497 21.499143 3 (T1U)--O -6.898860 20.547323 4 (T1U)--O -6.898860 20.547323 5 (T1U)--O -6.898860 20.547323 6 (A1G)--O -0.480061 3.210101 7 (T1U)--O -0.027365 2.079770 8 (T1U)--O -0.027365 2.079770 9 (T1U)--O -0.027365 2.079770 10 (A1G)--V 0.227959 0.407973 11 (T1U)--V 0.237351 0.386554 12 (T1U)--V 0.237351 0.386554 13 (T1U)--V 0.237351 0.386554 14 (T1U)--V 0.691500 1.719354 15 (T1U)--V 0.691500 1.719354 16 (T1U)--V 0.691500 1.719354 17 (A1G)--V 1.083342 3.967147 18 (T1U)--V 2.533566 8.571212 19 (T1U)--V 2.533566 8.571212 20 (T1U)--V 2.533566 8.571212 21 (A1G)--V 9.790220 37.098714 22 (T1U)--V 26.063691 43.838314 23 (T1U)--V 26.063691 43.838314 24 (T1U)--V 26.063691 43.838314 25 (A1G)--V 215.737790 552.733321 Total kinetic energy from orbitals= 4.591936798324D+02 1\1\GINC-CH-RF614-MAC\SP\RB3LYP\6-311+G\Cl1(1-)\RF614\28-Apr-2015\0\\# B3LYP/6-311+g geom=connectivity empiricaldispersion=gd3 int=ultrafine scf=conver=9 Pop=full\\Title Card Required\\-1,1\Cl,0,-0.79133063,1.2 6008063,0.\\Version=EM64M-G09RevD.01\State=1-A1G\HF=-460.3037273\RMSD= 5.157e-11\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=OH [O(Cl1)]\ \@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 28 15:41:23 2015.